25237437
  -OEChem-05082404093D

 41 42  0     0  0  0  0  0  0999 V2000
    1.6843    1.9779   -0.5766 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    2.0326   -2.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    2.8679    0.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804    2.1111    0.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    1.1179   -0.1464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547   -1.7150   -0.5087 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    0.3266   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.0373    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -0.6118   -1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167   -2.2782    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019   -1.3397    1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   -1.9142   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1033    0.9405    2.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132   -0.2587   -2.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196   -3.6707    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469    1.1702    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924    0.1671    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639    2.1896    1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004   -0.2558    1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644   -0.3499   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8537   -1.1901    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551   -1.2800   -1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264   -1.6309    2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211   -2.6520   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    0.5167    3.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    1.1563    2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818    1.8579    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -0.0513   -2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    0.5254   -2.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -1.1193   -3.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168    2.5806    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -4.2967    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -4.1102    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046   -3.6923    1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256    1.9305    2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334    2.2465    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    3.1887    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740    0.0957    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -0.0445   -1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5811   -1.5572    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -1.7125   -2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  2  0  0  0  0
  6 21  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25237437

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
12
34
63
53
24
11
52
35
58
68
20
44
1
57
50
13
64
40
54
49
32
22
48
65
4
33
46
59
47
36
19
37
69
62
16
26
55
5
56
25
23
7
14
43
66
28
2
61
51
10
9
39
72
71
67
38
41
18
42
29
15
45
70
31
17
6
60
27
8
30
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.45
10 -0.14
11 -0.15
12 -0.15
13 0.14
14 0.14
15 0.14
16 0.3
17 0.09
18 0.06
19 -0.15
2 -0.65
20 -0.15
21 0.16
22 0.16
23 0.15
24 0.15
3 -0.65
31 0.42
38 0.15
39 0.15
4 -0.58
40 0.15
41 0.15
5 -0.43
6 -0.62
7 -0.01
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
6 6 17 19 20 21 22 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
018117BD00000003

> <PUBCHEM_MMFF94_ENERGY>
62.5922

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.541

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18194969535102952366
10090160 65 18052819440277406341
11578080 2 18189324689524165884
11991303 11 17174913346598930236
12363563 72 18334852779899885875
12403259 327 17270306583975674520
12633257 1 16702007669704740027
13224815 77 18343585174599541871
13533116 47 18341050826510765307
14178342 30 17986395473268106003
14848160 33 18334287686958354091
14863182 85 18335979891335717536
150020 26 16413256047964284215
15664445 248 18192441981161671517
17818456 19 18200042716398008249
18981168 100 10519693544510910245
20291156 8 18411140190917020651
20600515 1 17769377119758481880
20645477 70 18041275577760684857
20775530 9 18118963581476444715
21421861 104 18272098218316890153
21731516 1 18190751838251753544
21756936 100 14402612300330579378
235170 7 17023468676409471455
23559900 14 17417547838471122325
238 59 16588320417765277424
25222932 49 17910393115389750623
3797600 57 15552739970943281754
6669772 16 18193282021499412996
6823239 73 16486707955499450541
7808743 9 9654132676736242618
8988823 20 16987981904453101553

> <PUBCHEM_SHAPE_MULTIPOLES>
429.92
8.79
3.22
2.04
10.81
0.39
-0.45
6.28
0.58
-2.62
0.48
-1.1
-0.21
-1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.784

> <PUBCHEM_SHAPE_VOLUME>
246.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$